1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

C10H13NO5S3 — CID 118532718

IUPAC1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESCOC(=O)C(CCSSc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C10H13NO5S3/c1-16-10(12)8(19(13,14)15)5-7-17-18-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,13,14,15)
InChIKeyVNUQTRAINCGMCX-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.64
Rot. Bonds7

About 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (PubChem CID 118532718) has the molecular formula C10H13NO5S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
PubChem CID118532718
Molecular FormulaC10H13NO5S3
Molecular Weight323.42 g/mol
Exact Mass323.00
IUPAC Name1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESCOC(=O)C(CCSSc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C10H13NO5S3/c1-16-10(12)8(19(13,14)15)5-7-17-18-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,13,14,15)
InChIKeyVNUQTRAINCGMCX-UHFFFAOYSA-N
XLogP1.64
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 157347083
1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 130281860
sodium;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonate;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;methane;vanadium
CID 160722095
1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 123494064
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
CID 53247993
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The IUPAC name of 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (CID 118532718) is 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.
What is the SMILES notation for 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The canonical SMILES for 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is COC(=O)C(CCSSc1ccccn1)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The InChIKey is VNUQTRAINCGMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S3/c1-16-10(12)8(19(13,14)15)5-7-17-18-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,13,14,15).
What are the key properties of 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid has a molecular weight of 323.42 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is sourced from PubChem (CID 118532718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).